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Studies from Ben-Gurion University of the Negev Have Provided New Data on Computational Physics

February 11, 2014



By a News Reporter-Staff News Editor at Physics Week -- Investigators discuss new findings in Computational Physics. According to news reporting originating in Beer Sheva, Israel, by VerticalNews journalists, research stated, "A new Langevin-Verlet thermostat that preserves the fluctuation-dissipation relationship for discrete time steps is applied to molecular modeling and tested against several popular suites (AMBER, GROMACS, LAMMPS) using a small molecule as an example that can be easily simulated by all three packages."

The news reporters obtained a quote from the research from the Ben-Gurion University of the Negev, "Contrary to existing methods, the new thermostat exhibits no detectable changes in the sampling statistics as the time step is varied in the entire numerical stability range."

According to the news reporters, the research concluded: "The simple form of the method, which we express in the three common forms (Velocity-Explicit, Stormer-Verlet, and Leap-Frog), allows for easy implementation within existing molecular simulation packages to achieve faster and more accurate results with no cost in either computing time or programming complexity."

For more information on this research see: Application of the G-JF discrete-time thermostat for fast and accurate molecular simulations. Computer Physics Communications, 2014;185(2):524-527. Computer Physics Communications can be contacted at: Elsevier Science Bv, PO Box 211, 1000 Ae Amsterdam, Netherlands. (Elsevier - www.elsevier.com; Computer Physics Communications - www.elsevier.com/wps/product/cws_home/706710)

Our news correspondents report that additional information may be obtained by contacting N. Gronbech-Jensen, Ben Gurion University of the Negev, Ilse Katz Inst Nanoscale Sci & Technol, IL-84105 Beer Sheva, Israel. Additional authors for this research include N.R. Hayre and O. Farago.

Keywords for this news article include: Asia, Israel, Beer Sheva, Computational Physics

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Source: Physics Week


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